3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-5.6328 1.9306 -1.7724 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 3.1757 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 -0.5497 0.8475 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -3.9439 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 -1.3509 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -1.6833 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 0.0415 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 0.5224 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -2.4138 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2170 -0.4492 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 -3.0329 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 -3.5471 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 0.9458 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 1.8691 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 0.1464 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 2.2950 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 -3.3919 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 2.7475 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 1.2860 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -0.4422 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 1.8371 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 0.1087 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 1.2484 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 2.6506 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -2.0224 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -2.8080 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 0.2151 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -1.3539 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -3.2531 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 -4.4283 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 0.5379 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 2.2382 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 -2.9201 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 -3.2053 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -4.4726 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 3.7991 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 1.7552 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -1.3250 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 2.7254 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 -0.3593 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7349 3.4868 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 2.2466 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 1.9231 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 2 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
4.2 InChl
InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
4.3 InChlKey
SRMUEFRMPPZYOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NCCC2=C1N(C3=C2C=C(C=C3)OC)CC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
